CID 66769552

1187368-46-2

Structural Information

Molecular Formula
C13H18N2O4
SMILES
CCN(C1=NC=C(C=C1)C(=O)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H18N2O4/c1-5-15(12(18)19-13(2,3)4)10-7-6-9(8-14-10)11(16)17/h6-8H,5H2,1-4H3,(H,16,17)
InChIKey
PJZIGPNYGIGSRC-UHFFFAOYSA-N
Compound name
6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

266.12665 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 160.2
[M+Na]+ 289.11587 166.1
[M-H]- 265.11937 162.6
[M+NH4]+ 284.16047 175.1
[M+K]+ 305.08981 166.2
[M+H-H2O]+ 249.12391 153.2
[M+HCOO]- 311.12485 180.0
[M+CH3COO]- 325.14050 199.5
[M+Na-2H]- 287.10132 163.4
[M]+ 266.12610 163.5
[M]- 266.12720 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe